Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Surface Interactions ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
First Principles Study ◽  
Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

scholarly journals The electrical properties and modulation of g-C3N4/β-As and g-C3N4/β-Sb heterostructures: a first principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (66) ◽  
pp. 38724-38729
Author(s):  
Bo Liang ◽  
Yongchao Rao ◽  
Xiangmei Duan
Keyword(s):  
Density Functional Theory ◽  
Electrical Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study

The electronic properties of the g-C3N4/β-As and g-C3N4/β-Sb heterojunctions are investigated via density functional theory.

FIRST-PRINCIPLES STUDY OF NANODIAMOND DOPED WITH B AND N

2010 ◽  
Vol 24 (31) ◽  
pp. 6099-6106 ◽  
Author(s):  
JIANGUANG WANG ◽  
LI MA ◽  
JIJUN ZHAO
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Chemical Bonding ◽  
First Principles ◽  
Density Functional ◽  
Middle Region ◽  
Functional Theory ◽  
First Principles Study

Nanodiamonds of different sizes doped with B and N impurities are studied by density functional theory. We find that the most stable sites for the B and N dopants are different. The substitutional B tends to stay in the middle region of a nanodiamond, while the energetically preferable site for N is on the surface of the nanodiamond. The chemical bonding and electronic properties of the B- and N-doped nanodiamonds are also discussed.

Graphene bandgap induced by ferroelectric Pca21 HfO2 substrates: a first-principles study

2019 ◽  
Vol 21 (27) ◽  
pp. 15001-15006 ◽  
Author(s):  
George Alexandru Nemnes ◽  
Daniela Dragoman ◽  
Mircea Dragoman
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Orthorhombic Phase ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Space Group ◽  
First Principles Study

The electronic properties of graphene on top of ferroelectric HfO2 substrates in an orthorhombic phase with space group Pca21 are investigated using density functional theory calculations.

First Principles Study of Metal-Encapsulated Silicene-Like Nanotubes

2011 ◽  
Vol 320 ◽  
pp. 421-426
Author(s):  
Chuan Hui Zhang ◽  
Qiong Ran ◽  
Jiang Shen
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
Density Functional ◽  
Population Analysis ◽  
Magnetic Moments ◽  
Functional Theory ◽  
First Principles Study

We systematically investigated the structural stability and electronic properties of silicene-like nanotubes by potassium atoms encapsulated using density functional theory. The calculations show that all the structures of KnSi8(n+1) (n=2-12) nanowires are stable, the structural stable is proportional to the lengths of the nanowires. Electronic population analysis shows that K atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to K atoms. Because the peaks of d levels in DOS are contribution from the 3d hybridization levels of K and Si atoms, the magnetic moments derived from the orbitals hybridization. Maybe these kinds of nanowires will play an important role in spintronics and nanoelectronics.

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

scholarly journals Oxygen Vacancy Induced Magnetism in Anti-Perovskite Topological Dirac Semimetal Ba3SnO

2021 ◽  
Author(s):  
Javaria Batool ◽  
Syed Muhammad Alay-e-Abbas ◽  
Gustav Johansson ◽  
Waqas Zulfiqar ◽  
Muhammad Arsam Danish ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Electronic Properties ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vacancy Defect ◽  
Functional Theory ◽  
Dirac Semimetal

The thermodynamic, structural, magnetic and electronic properties of pristine and intrinsic vacancy defect containing topological Dirac semimetal Ba3SnO are studied using first-principles density functional theory calculations. The thermodynamic stability of...

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